P(1),P(2)-Bis(O(2'),O(3')-dihexanoyl-6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphate
[CAS# 83385-95-9]

Identification

• Name: P(1),P(2)-Bis(O(2'),O(3')-dihexanoyl-6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphate
• Synonyms: [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-3,4-Di(Hexanoyloxy)-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-4-Hexanoyloxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-3-Yl] Hexanoate; Hexanoic Acid [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-3,4-Bis(1-Oxohexoxy)-5-(6-Thioxo-3H-Purin-9-Yl)-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-4-(1-Oxohexoxy)-5-(6-Thioxo-3H-Purin-9-Yl)-3-Tetrahydrofuranyl] Ester; Hexanoic Acid [(2R,3R,4R,5R)-4-Caproyloxy-2-[[[[(2R,3R,4R,5R)-3,4-Dicaproyloxy-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-5-(6-Thioxo-3H-Purin-9-Yl)Tetrahydrofuran-3-Yl] Ester
• Molecular Formula: C₄₄H₆₄N₈O₁₇P₂S₂
• Molecular Weight: 1103.10
• CAS Registry Number: 83385-95-9
• SMILES: [C@@H]1(OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H](O[C@H]1[N]2C3=C(N=C2)C(=S)N=CN3)CO[P](O[P](OC[C@H]6O[C@@H]([N]4C5=C(N=C4)C(=S)N=CN5)[C@H](OC(=O)CCCCC)[C@@H]6OC(=O)CCCCC)(O)=O)(O)=O
• InChI: 1S/C44H64N8O17P2S2/c1-5-9-13-17-29(53)65-35-27(63-43(37(35)67-31(55)19-15-11-7-3)51-25-49-33-39(51)45-23-47-41(33)72)21-61-70(57,58)69-71(59,60)62-22-28-36(66-30(54)18-14-10-6-2)38(68-32(56)20-16-12-8-4)44(64-28)52-26-50-34-40(52)46-24-48-42(34)73/h23-28,35-38,43-44H,5-22H2,1-4H3,(H,57,58)(H,59,60)(H,45,47,72)(H,46,48,73)/t27-,28-,35-,36-,37-,38-,43-,44-/m1/s1
• InChIKey: WGNYSHSIQHEGGL-YZVOMYSVSA-N

Properties

• Density: 1.559g/cm³ (Cal.)
• Boiling point: 1121.383°C at 760 mmHg (Cal.)
• Flash point: 631.99°C (Cal.)